4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C20H21BrN4O — CID 4045753

IUPAC4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(N(C)C)c(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H21BrN4O/c1-14-19(20(26)25(24(14)4)16-8-6-5-7-9-16)22-13-15-10-11-18(23(2)3)17(21)12-15/h5-13H,1-4H3/b22-13+
InChIKeyPJOAKXGZZVXNDF-LPYMAVHISA-N
MW413.32 g/mol
LogP4.06
Rot. Bonds4

About 4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 4045753) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is 4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID4045753
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(N(C)C)c(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H21BrN4O/c1-14-19(20(26)25(24(14)4)16-8-6-5-7-9-16)22-13-15-10-11-18(23(2)3)17(21)12-15/h5-13H,1-4H3/b22-13+
InChIKeyPJOAKXGZZVXNDF-LPYMAVHISA-N
XLogP4.06
TPSA42.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3531138
4-[(3-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1098360
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23880672
4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3376750
4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 40533171
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23878521
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 17380036
4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3871120
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 92664419

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 4045753) is 4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc(N(C)C)c(Br)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is PJOAKXGZZVXNDF-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-14-19(20(26)25(24(14)4)16-8-6-5-7-9-16)22-13-15-10-11-18(23(2)3)17(21)12-15/h5-13H,1-4H3/b22-13+.
What are the key properties of 4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 413.32 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4045753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).